tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C42H48N6O8S2 — CID 24950448

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 24950448) has the molecular formula C42H48N6O8S2 and a molecular weight of 829.01 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 24950448
• Molecular Formula: C42H48N6O8S2
• Molecular Weight: 829.01 g/mol
• Exact Mass: 828.30
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2ncc(-c3ccccc3)c(-c3ccccc3)c2=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C42H48N6O8S2/c1-8-28-23-42(28,38(52)46-58(54,55)32-20-15-21-57-32)45-35(49)31-22-29(25-47(31)37(51)34(40(2,3)4)44-39(53)56-41(5,6)7)48-36(50)33(27-18-13-10-14-19-27)30(24-43-48)26-16-11-9-12-17-26/h8-21,24,28-29,31,34H,1,22-23,25H2,2-7H3,(H,44,53)(H,45,49)(H,46,52)/t28-,29-,31+,34-,42-/m1/s1
• InChIKey: WKSFAVBJHCCVPS-PGNZFAQVSA-N
• XLogP: 5.29
• TPSA: 185.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.01
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 24950448) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2ncc(-c3ccccc3)c(-c3ccccc3)c2=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1cccs1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WKSFAVBJHCCVPS-PGNZFAQVSA-N. The full InChI is InChI=1S/C42H48N6O8S2/c1-8-28-23-42(28,38(52)46-58(54,55)32-20-15-21-57-32)45-35(49)31-22-29(25-47(31)37(51)34(40(2,3)4)44-39(53)56-41(5,6)7)48-36(50)33(27-18-13-10-14-19-27)30(24-43-48)26-16-11-9-12-17-26/h8-21,24,28-29,31,34H,1,22-23,25H2,2-7H3,(H,44,53)(H,45,49)(H,46,52)/t28-,29-,31+,34-,42-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 829.01 g/mol, XLogP of 5.29, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 24950448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).